CID 118053065

Tert-butyl 2-{2,4-dichloro-7h-pyrrolo[2,3-d]pyrimidin-7-yl}acetate

Structural Information

Molecular Formula
C12H13Cl2N3O2
SMILES
CC(C)(C)OC(=O)CN1C=CC2=C1N=C(N=C2Cl)Cl
InChI
InChI=1S/C12H13Cl2N3O2/c1-12(2,3)19-8(18)6-17-5-4-7-9(13)15-11(14)16-10(7)17/h4-5H,6H2,1-3H3
InChIKey
RBFZRZXDDYDFKL-UHFFFAOYSA-N
Compound name
tert-butyl 2-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

301.03848 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04576 165.1
[M+Na]+ 324.02770 177.5
[M-H]- 300.03120 166.0
[M+NH4]+ 319.07230 181.1
[M+K]+ 340.00164 172.2
[M+H-H2O]+ 284.03574 158.2
[M+HCOO]- 346.03668 174.7
[M+CH3COO]- 360.05233 200.3
[M+Na-2H]- 322.01315 169.2
[M]+ 301.03793 173.1
[M]- 301.03903 173.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe